4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate

C11H9O4- — CID 51411176

IUPAC4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate
SMILESCOC(=O)C(=O)C=C([O-])c1ccccc1
InChIInChI=1S/C11H10O4/c1-15-11(14)10(13)7-9(12)8-5-3-2-4-6-8/h2-7,12H,1H3/p-1
InChIKeyRLRGETOSWKYBHX-UHFFFAOYSA-M
MW205.19 g/mol
LogP0.13
Rot. Bonds3

About 4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate

4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate (PubChem CID 51411176) has the molecular formula C11H9O4- and a molecular weight of 205.19 g/mol. Its IUPAC name is 4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate.

Molecular Properties

Compound Name4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate
PubChem CID51411176
Molecular FormulaC11H9O4-
Molecular Weight205.19 g/mol
Exact Mass205.05
IUPAC Name4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate
SMILESCOC(=O)C(=O)C=C([O-])c1ccccc1
InChIInChI=1S/C11H10O4/c1-15-11(14)10(13)7-9(12)8-5-3-2-4-6-8/h2-7,12H,1H3/p-1
InChIKeyRLRGETOSWKYBHX-UHFFFAOYSA-M
XLogP0.13
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(4-chlorophenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate
CID 86311368
methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate
CID 13165118
4-methoxy-1-(3-nitrophenyl)-3,4-dioxobut-1-en-1-olate
CID 4089070
sodium (Z)-1-(2,6-dimethoxyphenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate
CID 23667840
gallium tris(3-oxo-1-phenylbut-1-en-1-olate)
CID 73160345
sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate
CID 23681715
1,2-dimethoxyethane;tris((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);terbium(3+)
CID 139143577
CID 50937319
CID 50937319
methyl 2-amino-4-oxo-4-phenylbut-2-enoate
CID 85280020
methyl (E)-2-methyl-4-oxo-4-phenylbut-2-enoate
CID 641404
methyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7147511
methyl (Z)-4-oxo-4-phenyl-2-sulfanylbut-2-enoate
CID 143031018

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate?
The IUPAC name of 4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate (CID 51411176) is 4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate.
What is the SMILES notation for 4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate?
The canonical SMILES for 4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate is COC(=O)C(=O)C=C([O-])c1ccccc1.
What is the InChIKey of 4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate?
The InChIKey is RLRGETOSWKYBHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10O4/c1-15-11(14)10(13)7-9(12)8-5-3-2-4-6-8/h2-7,12H,1H3/p-1.
What are the key properties of 4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate?
4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate has a molecular weight of 205.19 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate is sourced from PubChem (CID 51411176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).